PC-Compounds ::= {
{
id {
id cid 53383371
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
element {
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
13,
14,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
10,
15,
8,
9,
10,
11,
13,
14,
17,
40,
15,
23,
43,
29,
30,
12,
15,
38,
13,
16,
11,
14,
21,
22,
20,
19,
24,
39,
18,
26,
19,
27,
41,
25,
42,
29,
44,
30,
45,
28,
46,
47,
25,
48,
49,
31,
50,
32,
51,
33,
34,
52,
53,
32,
54,
55,
35,
56,
36,
57,
37,
58,
37,
59,
60
},
order {
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 12,
bottom 15,
below 38,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 2934, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 65011, 10, -4 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 7473, 10, -3 },
{ 7973, 10, -3 },
{ 73059, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 2934, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 7973, 10, -3 },
{ 8973, 10, -3 },
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 8973, 10, -3 },
{ 9473, 10, -3 },
{ 38, 10, -1 },
{ 2068, 10, -3 },
{ 38, 10, -1 },
{ 2068, 10, -3 },
{ 2934, 10, -3 },
{ 41291, 10, -4 },
{ 29132, 10, -4 },
{ 60397, 10, -4 },
{ 74337, 10, -4 },
{ 29132, 10, -4 },
{ 43369, 10, -4 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 27219, 10, -4 },
{ 23234, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 7663, 10, -3 },
{ 9283, 10, -3 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 9283, 10, -3 },
{ 10093, 10, -3 },
{ 43369, 10, -4 },
{ 1531, 10, -3 },
{ 43369, 10, -4 },
{ 1531, 10, -3 },
{ 2934, 10, -3 }
},
y {
{ 968, 10, -3 },
{ -32, 10, -3 },
{ 968, 10, -3 },
{ 2968, 10, -3 },
{ 39568, 10, -4 },
{ -1532, 10, -3 },
{ -1532, 10, -3 },
{ -32, 10, -3 },
{ 1468, 10, -3 },
{ 1468, 10, -3 },
{ 2468, 10, -3 },
{ -532, 10, -3 },
{ 2468, 10, -3 },
{ 2968, 10, -3 },
{ -532, 10, -3 },
{ 9334, 10, -4 },
{ 41659, 10, -4 },
{ 32999, 10, -4 },
{ 25629, 10, -4 },
{ 30027, 10, -4 },
{ -1532, 10, -3 },
{ -32, 10, -3 },
{ -2032, 10, -3 },
{ 14472, 10, -4 },
{ 24888, 10, -4 },
{ 5032, 10, -3 },
{ 32999, 10, -4 },
{ -3032, 10, -3 },
{ -2032, 10, -3 },
{ -532, 10, -3 },
{ 5032, 10, -3 },
{ 41659, 10, -4 },
{ -3532, 10, -3 },
{ -3532, 10, -3 },
{ -4532, 10, -3 },
{ -4532, 10, -3 },
{ -5032, 10, -3 },
{ 278, 10, -3 },
{ 3134, 10, -4 },
{ 43708, 10, -4 },
{ 19562, 10, -4 },
{ 36226, 10, -4 },
{ -1842, 10, -3 },
{ -1842, 10, -3 },
{ 588, 10, -3 },
{ -14494, 10, -4 },
{ -21396, 10, -4 },
{ 11351, 10, -4 },
{ 28009, 10, -4 },
{ 55689, 10, -4 },
{ 2763, 10, -3 },
{ -2652, 10, -3 },
{ -222, 10, -3 },
{ 55689, 10, -4 },
{ 41659, 10, -4 },
{ -3222, 10, -3 },
{ -3222, 10, -3 },
{ -4842, 10, -3 },
{ -4842, 10, -3 },
{ -5652, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
7,
7,
8,
9,
9,
10,
12,
12,
13,
14,
16,
17,
17,
18,
18,
20,
21,
22,
24,
26,
27,
28,
28,
31,
33,
34,
35,
36
},
aid2 {
9,
10,
11,
13,
14,
17,
29,
30,
15,
13,
16,
11,
21,
22,
20,
19,
24,
18,
26,
19,
27,
25,
29,
30,
25,
31,
32,
33,
34,
32,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 849, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000000000001600000003C60
C102000000005881FC00001E00100000000C28C19E043CC0F3C99000A803357754008280203102
2008D9A1B874980860FAC0D5B1942008609600C8C8071889808E00000000000200200000000000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-benzyl-2-[3-(1H-indol-2-yl)-2-oxo-quinoxalin-1-yl]-2-(4-
pyridyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[3-(1H-indol-2-yl)-2-oxo-1-quinoxalinyl]-N-(phenylmethyl
)-2-pyridin-4-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-benzyl-2-[3-(1H-indol-2-yl)-2-oxoquinoxali
n-1-yl]-2-pyridin-4-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-benzyl-2-[3-(1H-indol-2-yl)-2-oxoquinoxalin-1-yl]-2-pyri
din-4-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[3-(1H-indol-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-N-(p
henylmethyl)-2-pyridin-4-yl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-benzyl-2-[3-(1H-indol-2-yl)-2-keto-quinoxalin-1-yl]-2-(4
-pyridyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H23N5O2/c36-29(32-19-20-8-2-1-3-9-20)28(21-14-
16-31-17-15-21)35-26-13-7-6-12-24(26)34-27(30(35)37)25-18-22-10-4-5-11-23(22)3
3-25/h1-18,28,33H,19H2,(H,32,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FAWCYSHPCPVFFZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.18517499"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H23N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CNC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5
=CC6=CC=CC=C6N5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CNC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5
=CC6=CC=CC=C6N5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 904, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.18517499"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}